(3S,5R)-5-(cyclopropylcarbamoyl)-1-(2,2-diphenylethyl)piperidine-3-carboxylic acid

• ChemBase编号: 460399
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c27-23(25-21-11-12-21)19-13-20(24(28)29)15-26(14-19)16-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2,(H,25,27)(H,28,29)/t19-,20+/m1/s1
• InChIKey: AXOTULNJEZVACC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(2,2-diphenylethyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(2,2-diphenylethyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-(2,2-diphenylethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.632167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4565044
• LogD (pH = 7.4): 0.4608828
• Log P: 0.46104035
• 摩尔折射率: 112.1662 cm^3
• 极化性: 43.728962 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7